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The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show that one of these approximations, the self-energy embedding theory (SEET), is derivable from a universal functional and therefore implicitly satisfies conservation laws and thermodynamic consistency. We also show how other approximations, such as the dynamical mean field theory (DMFT) and its combinations with many-body perturbation theory, can be understood as a special case of SEET and discuss how the additional freedom present in SEET can be used to obtain systematic convergence of results.
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However while these can be accurate, they generally lack the ability to be rigorously improved and still often rely
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {it ab-initio}. All variational parameters are self-consistently determined from
To reduce the rapidly growing computational cost of the dual fermion lattice calculation with increasing system size, we introduce two embedding schemes. One is the real fermion embedding, and the other is the dual fermion embedding. Our numerical te
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMF
A prototypical quasi-2D metallic compound, 1T-TaS_2 has been extensively studied due to an intricate interplay between a Mott-insulating ground state and a charge density-wave (CDW) order. In the low-temperature phase, 12 out of 13 Ta_{4+} 5textit{d}